N-ethyl-N-[3-[(4Z)-5-ethyl-8-fluoro-6-methylcycloocta-1,4,6-trien-1-yl]propyl]butan-1-amine

C20H34FN — CID 130243097

IUPACN-ethyl-N-[3-[(4Z)-5-ethyl-8-fluoro-6-methylcycloocta-1,4,6-trien-1-yl]propyl]butan-1-amine
SMILESCCCCN(CC)CCCC1=CC/C=C(/CC)C(C)=CC1F
InChIInChI=1S/C20H34FN/c1-5-8-14-22(7-3)15-10-13-19-12-9-11-18(6-2)17(4)16-20(19)21/h11-12,16,20H,5-10,13-15H2,1-4H3/b17-16?,18-11-,19-12?
InChIKeyZMUUXXWOIVMMDG-WBXVHMDHSA-N
MW307.50 g/mol
LogP5.84
Rot. Bonds9

About N-ethyl-N-[3-[(4Z)-5-ethyl-8-fluoro-6-methylcycloocta-1,4,6-trien-1-yl]propyl]butan-1-amine

N-ethyl-N-[3-[(4Z)-5-ethyl-8-fluoro-6-methylcycloocta-1,4,6-trien-1-yl]propyl]butan-1-amine (PubChem CID 130243097) has the molecular formula C20H34FN and a molecular weight of 307.50 g/mol. Its IUPAC name is N-ethyl-N-[3-[(4Z)-5-ethyl-8-fluoro-6-methylcycloocta-1,4,6-trien-1-yl]propyl]butan-1-amine.

Molecular Properties

Compound NameN-ethyl-N-[3-[(4Z)-5-ethyl-8-fluoro-6-methylcycloocta-1,4,6-trien-1-yl]propyl]butan-1-amine
PubChem CID130243097
Molecular FormulaC20H34FN
Molecular Weight307.50 g/mol
Exact Mass307.27
IUPAC NameN-ethyl-N-[3-[(4Z)-5-ethyl-8-fluoro-6-methylcycloocta-1,4,6-trien-1-yl]propyl]butan-1-amine
SMILESCCCCN(CC)CCCC1=CC/C=C(/CC)C(C)=CC1F
InChIInChI=1S/C20H34FN/c1-5-8-14-22(7-3)15-10-13-19-12-9-11-18(6-2)17(4)16-20(19)21/h11-12,16,20H,5-10,13-15H2,1-4H3/b17-16?,18-11-,19-12?
InChIKeyZMUUXXWOIVMMDG-WBXVHMDHSA-N
XLogP5.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.50
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-[(4Z)-5-ethyl-8-fluoro-6-methylcycloocta-1,4,6-trien-1-yl]propyl]butan-1-amine?
The IUPAC name of N-ethyl-N-[3-[(4Z)-5-ethyl-8-fluoro-6-methylcycloocta-1,4,6-trien-1-yl]propyl]butan-1-amine (CID 130243097) is N-ethyl-N-[3-[(4Z)-5-ethyl-8-fluoro-6-methylcycloocta-1,4,6-trien-1-yl]propyl]butan-1-amine.
What is the SMILES notation for N-ethyl-N-[3-[(4Z)-5-ethyl-8-fluoro-6-methylcycloocta-1,4,6-trien-1-yl]propyl]butan-1-amine?
The canonical SMILES for N-ethyl-N-[3-[(4Z)-5-ethyl-8-fluoro-6-methylcycloocta-1,4,6-trien-1-yl]propyl]butan-1-amine is CCCCN(CC)CCCC1=CC/C=C(/CC)C(C)=CC1F.
What is the InChIKey of N-ethyl-N-[3-[(4Z)-5-ethyl-8-fluoro-6-methylcycloocta-1,4,6-trien-1-yl]propyl]butan-1-amine?
The InChIKey is ZMUUXXWOIVMMDG-WBXVHMDHSA-N. The full InChI is InChI=1S/C20H34FN/c1-5-8-14-22(7-3)15-10-13-19-12-9-11-18(6-2)17(4)16-20(19)21/h11-12,16,20H,5-10,13-15H2,1-4H3/b17-16?,18-11-,19-12?.
What are the key properties of N-ethyl-N-[3-[(4Z)-5-ethyl-8-fluoro-6-methylcycloocta-1,4,6-trien-1-yl]propyl]butan-1-amine?
N-ethyl-N-[3-[(4Z)-5-ethyl-8-fluoro-6-methylcycloocta-1,4,6-trien-1-yl]propyl]butan-1-amine has a molecular weight of 307.50 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[(4Z)-5-ethyl-8-fluoro-6-methylcycloocta-1,4,6-trien-1-yl]propyl]butan-1-amine is sourced from PubChem (CID 130243097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).